data_V2C # _chem_comp.id V2C _chem_comp.name "methyl 3-chloro-2-(2-(1-(2-ethoxybenzyl)-1 H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-28 _chem_comp.pdbx_modified_date 2018-04-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 430.881 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V2C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6ASP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal V2C O01 O1 O 0 1 N N N -55.189 38.324 -51.741 -5.669 -0.045 -1.313 O01 V2C 1 V2C C02 C1 C 0 1 Y N N -55.424 37.839 -53.016 -4.615 -0.549 -0.624 C02 V2C 2 V2C C03 C2 C 0 1 Y N N -55.944 36.571 -53.204 -4.585 -1.891 -0.283 C03 V2C 3 V2C C04 C3 C 0 1 Y N N -56.156 36.185 -54.526 -3.506 -2.404 0.421 C04 V2C 4 V2C O05 O2 O 0 1 N N N -56.684 34.929 -54.679 -3.481 -3.720 0.753 O05 V2C 5 V2C C06 C4 C 0 1 Y N N -55.844 37.044 -55.574 -2.448 -1.576 0.788 C06 V2C 6 V2C C08 C5 C 0 1 Y N N -55.326 38.311 -55.382 -2.466 -0.241 0.456 C08 V2C 7 V2C C09 C6 C 0 1 N N N -54.959 39.152 -56.562 -1.319 0.651 0.855 C09 V2C 8 V2C C10 C7 C 0 1 N N N -53.445 38.876 -56.974 -0.268 0.658 -0.256 C10 V2C 9 V2C C11 C8 C 0 1 Y N N -52.780 39.752 -58.013 0.880 1.549 0.144 C11 V2C 10 V2C N12 N1 N 0 1 Y N N -51.716 40.628 -57.841 0.932 2.843 -0.021 N12 V2C 11 V2C C13 C9 C 0 1 Y N N -51.465 41.205 -59.117 2.100 3.302 0.452 C13 V2C 12 V2C C14 C10 C 0 1 Y N N -52.352 40.686 -60.039 2.799 2.254 0.927 C14 V2C 13 V2C N15 N2 N 0 1 Y N N -53.174 39.762 -59.341 2.023 1.142 0.737 N15 V2C 14 V2C C16 C11 C 0 1 N N N -54.259 38.973 -59.923 2.371 -0.234 1.101 C16 V2C 15 V2C C17 C12 C 0 1 Y N N -54.014 38.309 -61.234 2.974 -0.931 -0.091 C17 V2C 16 V2C C18 C13 C 0 1 Y N N -52.985 38.693 -62.148 2.202 -1.785 -0.855 C18 V2C 17 V2C C22 C14 C 0 1 Y N N -52.847 38.031 -63.363 2.754 -2.425 -1.950 C22 V2C 18 V2C C23 C15 C 0 1 Y N N -53.717 37.003 -63.686 4.079 -2.213 -2.282 C23 V2C 19 V2C C24 C16 C 0 1 Y N N -54.711 36.635 -62.799 4.856 -1.360 -1.520 C24 V2C 20 V2C C25 C17 C 0 1 Y N N -54.855 37.290 -61.604 4.302 -0.712 -0.426 C25 V2C 21 V2C C26 C18 C 0 1 Y N N -55.086 38.708 -54.047 -3.548 0.287 -0.259 C26 V2C 22 V2C C27 C19 C 0 1 N N N -54.567 40.018 -53.678 -3.571 1.714 -0.618 C27 V2C 23 V2C O28 O3 O 0 1 N N N -53.423 40.513 -54.186 -4.052 2.620 0.256 O28 V2C 24 V2C C29 C20 C 0 1 N N N -53.413 41.833 -54.657 -4.126 3.998 -0.197 C29 V2C 25 V2C O30 O4 O 0 1 N N N -55.215 40.758 -52.900 -3.156 2.075 -1.702 O30 V2C 26 V2C CL7 CL1 CL 0 0 N N N -56.154 36.490 -57.185 -1.106 -2.228 1.675 CL7 V2C 27 V2C H1 H1 H 0 1 N N N -55.131 39.272 -51.768 -6.384 0.285 -0.751 H1 V2C 28 V2C H2 H2 H 0 1 N N N -56.172 35.918 -52.374 -5.402 -2.537 -0.566 H2 V2C 29 V2C H3 H3 H 0 1 N N N -56.812 34.533 -53.825 -3.064 -4.286 0.088 H3 V2C 30 V2C H4 H4 H 0 1 N N N -55.079 40.215 -56.304 -1.686 1.666 1.014 H4 V2C 31 V2C H5 H5 H 0 1 N N N -55.618 38.903 -57.407 -0.872 0.278 1.776 H5 V2C 32 V2C H6 H6 H 0 1 N N N -53.400 37.844 -57.351 0.098 -0.356 -0.416 H6 V2C 33 V2C H7 H7 H 0 1 N N N -52.844 38.958 -56.056 -0.714 1.033 -1.177 H7 V2C 34 V2C H8 H8 H 0 1 N N N -50.699 41.936 -59.331 2.424 4.333 0.451 H8 V2C 35 V2C H9 H9 H 0 1 N N N -52.410 40.935 -61.088 3.780 2.285 1.378 H9 V2C 36 V2C H10 H10 H 0 1 N N N -55.120 39.646 -60.052 3.093 -0.222 1.918 H10 V2C 37 V2C H11 H11 H 0 1 N N N -54.515 38.185 -59.200 1.473 -0.764 1.417 H11 V2C 38 V2C H12 H12 H 0 1 N N N -52.313 39.499 -61.895 1.167 -1.952 -0.598 H12 V2C 39 V2C H13 H13 H 0 1 N N N -52.065 38.317 -64.051 2.149 -3.093 -2.546 H13 V2C 40 V2C H14 H14 H 0 1 N N N -53.619 36.489 -64.631 4.508 -2.714 -3.137 H14 V2C 41 V2C H15 H15 H 0 1 N N N -55.380 35.825 -63.050 5.891 -1.195 -1.780 H15 V2C 42 V2C H17 H17 H 0 1 N N N -52.410 42.080 -55.036 -4.833 4.071 -1.024 H17 V2C 43 V2C H18 H18 H 0 1 N N N -54.148 41.938 -55.469 -4.460 4.633 0.623 H18 V2C 44 V2C H19 H19 H 0 1 N N N -53.673 42.517 -53.836 -3.141 4.323 -0.532 H19 V2C 45 V2C O1 O5 O 0 1 N N N ? ? ? 5.064 0.127 0.325 O1 V2C 46 V2C C2 C21 C 0 1 N N N ? ? ? 6.426 0.295 -0.071 C2 V2C 47 V2C C3 C22 C 0 1 N N N ? ? ? 7.119 1.268 0.885 C3 V2C 48 V2C H16 H16 H 0 1 N N N ? ? ? 6.935 -0.669 -0.040 H16 V2C 49 V2C H20 H20 H 0 1 N N N ? ? ? 6.464 0.693 -1.085 H20 V2C 50 V2C H21 H21 H 0 1 N N N ? ? ? 6.610 2.232 0.854 H21 V2C 51 V2C H22 H22 H 0 1 N N N ? ? ? 7.081 0.870 1.899 H22 V2C 52 V2C H23 H23 H 0 1 N N N ? ? ? 8.158 1.396 0.584 H23 V2C 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal V2C C23 C22 DOUB Y N 1 V2C C23 C24 SING Y N 2 V2C C22 C18 SING Y N 3 V2C C24 C25 DOUB Y N 4 V2C C18 C17 DOUB Y N 5 V2C C25 C17 SING Y N 6 V2C C17 C16 SING N N 7 V2C C14 N15 SING Y N 8 V2C C14 C13 DOUB Y N 9 V2C C16 N15 SING N N 10 V2C N15 C11 SING Y N 11 V2C C13 N12 SING Y N 12 V2C C11 N12 DOUB Y N 13 V2C C11 C10 SING N N 14 V2C CL7 C06 SING N N 15 V2C C10 C09 SING N N 16 V2C C09 C08 SING N N 17 V2C C06 C08 DOUB Y N 18 V2C C06 C04 SING Y N 19 V2C C08 C26 SING Y N 20 V2C O05 C04 SING N N 21 V2C C29 O28 SING N N 22 V2C C04 C03 DOUB Y N 23 V2C O28 C27 SING N N 24 V2C C26 C27 SING N N 25 V2C C26 C02 DOUB Y N 26 V2C C27 O30 DOUB N N 27 V2C C03 C02 SING Y N 28 V2C C02 O01 SING N N 29 V2C O01 H1 SING N N 30 V2C C03 H2 SING N N 31 V2C O05 H3 SING N N 32 V2C C09 H4 SING N N 33 V2C C09 H5 SING N N 34 V2C C10 H6 SING N N 35 V2C C10 H7 SING N N 36 V2C C13 H8 SING N N 37 V2C C14 H9 SING N N 38 V2C C16 H10 SING N N 39 V2C C16 H11 SING N N 40 V2C C18 H12 SING N N 41 V2C C22 H13 SING N N 42 V2C C23 H14 SING N N 43 V2C C24 H15 SING N N 44 V2C C29 H17 SING N N 45 V2C C29 H18 SING N N 46 V2C C29 H19 SING N N 47 V2C C25 O1 SING N N 48 V2C O1 C2 SING N N 49 V2C C2 C3 SING N N 50 V2C C2 H16 SING N N 51 V2C C2 H20 SING N N 52 V2C C3 H21 SING N N 53 V2C C3 H22 SING N N 54 V2C C3 H23 SING N N 55 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor V2C SMILES ACDLabs 12.01 "Oc1cc(O)c(c(c1C(=O)OC)CCc2nccn2Cc3ccccc3OCC)Cl" V2C InChI InChI 1.03 "InChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3" V2C InChIKey InChI 1.03 ZPXKRKAPYWMXER-UHFFFAOYSA-N V2C SMILES_CANONICAL CACTVS 3.385 "CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC" V2C SMILES CACTVS 3.385 "CCOc1ccccc1Cn2ccnc2CCc3c(Cl)c(O)cc(O)c3C(=O)OC" V2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)C(=O)OC" V2C SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccccc1Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)C(=O)OC" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier V2C "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-chloro-2-(2-{1-[(2-ethoxyphenyl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate" V2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 3-chloranyl-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-bis(oxidanyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V2C "Create component" 2017-08-28 RCSB V2C "Modify name" 2017-08-29 RCSB V2C "Initial release" 2018-04-18 RCSB #